N-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C113H106B3Br5Cl4N9O9P — CID 157498619

IUPACN-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.Cc1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.Nc1ccccc1Nc1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=C(Nc1ccccc1Nc1ccccc1)c1ccc(Br)cc1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C25H25BN2O2.C19H13Br2N.C19H15BrN2O.C19H13BrN2.C12H24B2O4.C12H12N2.C7H4BrClO.Cl3OP/c1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;1-12-2-6-15(7-3-12)22-18-8-4-13(20)10-16(18)17-11-14(21)5-9-19(17)22;20-15-12-10-14(11-13-15)19(23)22-18-9-5-4-8-17(18)21-16-6-2-1-3-7-16;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-3-1-5(2-4-6)7(9)10;1-5(2,3)4/h5-17H,1-4H3;2-11H,1H3;1-13,21H,(H,22,23);1-13H;1-8H3;1-9,14H,13H2;1-4H;
InChIKeyBYDDXHNZJXCBMO-UHFFFAOYSA-N
MW2338.89 g/mol
LogP33.41
Rot. Bonds14

About N-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

N-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157498619) has the molecular formula C113H106B3Br5Cl4N9O9P and a molecular weight of 2338.89 g/mol. Its IUPAC name is N-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound NameN-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID157498619
Molecular FormulaC113H106B3Br5Cl4N9O9P
Molecular Weight2338.89 g/mol
Exact Mass2331.28
IUPAC NameN-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.Cc1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.Nc1ccccc1Nc1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=C(Nc1ccccc1Nc1ccccc1)c1ccc(Br)cc1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C25H25BN2O2.C19H13Br2N.C19H15BrN2O.C19H13BrN2.C12H24B2O4.C12H12N2.C7H4BrClO.Cl3OP/c1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;1-12-2-6-15(7-3-12)22-18-8-4-13(20)10-16(18)17-11-14(21)5-9-19(17)22;20-15-12-10-14(11-13-15)19(23)22-18-9-5-4-8-17(18)21-16-6-2-1-3-7-16;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-3-1-5(2-4-6)7(9)10;1-5(2,3)4/h5-17H,1-4H3;2-11H,1H3;1-13,21H,(H,22,23);1-13H;1-8H3;1-9,14H,13H2;1-4H;
InChIKeyBYDDXHNZJXCBMO-UHFFFAOYSA-N
XLogP33.41
TPSA209.27 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002338.89
LogP ≤ 533.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of N-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157498619) is N-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for N-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for N-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.Cc1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.Nc1ccccc1Nc1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=C(Nc1ccccc1Nc1ccccc1)c1ccc(Br)cc1.O=P(Cl)(Cl)Cl.
What is the InChIKey of N-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is BYDDXHNZJXCBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BN2O2.C19H13Br2N.C19H15BrN2O.C19H13BrN2.C12H24B2O4.C12H12N2.C7H4BrClO.Cl3OP/c1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;1-12-2-6-15(7-3-12)22-18-8-4-13(20)10-16(18)17-11-14(21)5-9-19(17)22;20-15-12-10-14(11-13-15)19(23)22-18-9-5-4-8-17(18)21-16-6-2-1-3-7-16;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-3-1-5(2-4-6)7(9)10;1-5(2,3)4/h5-17H,1-4H3;2-11H,1H3;1-13,21H,(H,22,23);1-13H;1-8H3;1-9,14H,13H2;1-4H;.
What are the key properties of N-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
N-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2338.89 g/mol, XLogP of 33.41, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilinophenyl)-4-bromobenzamide;4-bromobenzoyl chloride;2-(4-bromophenyl)-1-phenylbenzimidazole;3,6-dibromo-9-(4-methylphenyl)carbazole;2-N-phenylbenzene-1,2-diamine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;phosphoryl trichloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157498619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).